5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

C32H34N8 — CID 58529446

IUPAC5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCN(CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12)Cc1ccncc1
InChIInChI=1S/C32H34N8/c1-2-38(20-25-13-15-34-16-14-25)17-7-6-10-28-19-29(31-32(33)35-23-36-40(28)31)26-11-12-27-22-39(37-30(27)18-26)21-24-8-4-3-5-9-24/h3-5,8-9,11-16,18-19,22-23H,2,6-7,10,17,20-21H2,1H3,(H2,33,35,36)
InChIKeyDBOVGUSYMAONNU-UHFFFAOYSA-N
MW530.68 g/mol
LogP5.62
Rot. Bonds11

About 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine

5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (PubChem CID 58529446) has the molecular formula C32H34N8 and a molecular weight of 530.68 g/mol. Its IUPAC name is 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.

Molecular Properties

Compound Name5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
PubChem CID58529446
Molecular FormulaC32H34N8
Molecular Weight530.68 g/mol
Exact Mass530.29
IUPAC Name5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine
SMILESCCN(CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12)Cc1ccncc1
InChIInChI=1S/C32H34N8/c1-2-38(20-25-13-15-34-16-14-25)17-7-6-10-28-19-29(31-32(33)35-23-36-40(28)31)26-11-12-27-22-39(37-30(27)18-26)21-24-8-4-3-5-9-24/h3-5,8-9,11-16,18-19,22-23H,2,6-7,10,17,20-21H2,1H3,(H2,33,35,36)
InChIKeyDBOVGUSYMAONNU-UHFFFAOYSA-N
XLogP5.62
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.68
LogP ≤ 55.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The IUPAC name of 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine (CID 58529446) is 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine.
What is the SMILES notation for 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The canonical SMILES for 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is CCN(CCCCc1cc(-c2ccc3cn(Cc4ccccc4)nc3c2)c2c(N)ncnn12)Cc1ccncc1.
What is the InChIKey of 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
The InChIKey is DBOVGUSYMAONNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34N8/c1-2-38(20-25-13-15-34-16-14-25)17-7-6-10-28-19-29(31-32(33)35-23-36-40(28)31)26-11-12-27-22-39(37-30(27)18-26)21-24-8-4-3-5-9-24/h3-5,8-9,11-16,18-19,22-23H,2,6-7,10,17,20-21H2,1H3,(H2,33,35,36).
What are the key properties of 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine?
5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine has a molecular weight of 530.68 g/mol, XLogP of 5.62, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-benzylindazol-6-yl)-7-[4-[ethyl(pyridin-4-ylmethyl)amino]butyl]pyrrolo[2,1-f][1,2,4]triazin-4-amine is sourced from PubChem (CID 58529446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).